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Kinetic modeling of the methanol to olefins process, 1 : model formulation

TY Park and Gilbert Froment (2001) INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. 40(20). p.4172-4186
abstract
Detailed kinetic models at the elementary step level have been formulated for the methanol to olefins (MTO) process over HZSM-5 catalyst with a Si/A1 ratio of 200. Starting from plausible mechanisms, the formation of primary products has been modeled rigorously by means of the Hougen-Watson formalism. The formation of higher olefins has been expressed in terms of carbenium ion mechanisms. A computer algorithm has been used to generate the reaction network. The rate coefficient of each elementary step has been formulated according to the single-event approach. The number of single events for each elementary step was calculated from the structure of the activated complex determined by quantum chemical calculations. Activation energies for each elementary step were obtained through the Evans-Polanyi relation that accounts for the various energy levels of carbenium ions and olefin isomers. The single-event kinetics combined with the Evans-Polanyi relation provides a tremendous reduction of the number of parameters to be estimated. Thermodynamic constraints further restrict the number of independent parameters to 33.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
DIMETHYL ETHER, RATE PARAMETERS, LIGHT ALKENES, CONVERSION, ZEOLITE, ZSM-5, HYDROCARBONS, CATALYSTS, MECHANISM, HZSM-5
journal title
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Ind. Eng. Chem. Res.
volume
40
issue
20
pages
4172 - 4186
Web of Science type
Article
Web of Science id
000171261000004
JCR category
ENGINEERING, CHEMICAL
JCR impact factor
1.351 (2001)
JCR rank
13/120 (2001)
JCR quartile
1 (2001)
ISSN
0888-5885
DOI
10.1021/ie0008530
language
English
UGent publication?
yes
classification
A1
id
169730
handle
http://hdl.handle.net/1854/LU-169730
date created
2004-01-14 13:40:00
date last changed
2017-03-09 12:39:18
@article{169730,
  abstract     = {Detailed kinetic models at the elementary step level have been formulated for the methanol to olefins (MTO) process over HZSM-5 catalyst with a Si/A1 ratio of 200. Starting from plausible mechanisms, the formation of primary products has been modeled rigorously by means of the Hougen-Watson formalism. The formation of higher olefins has been expressed in terms of carbenium ion mechanisms. A computer algorithm has been used to generate the reaction network. The rate coefficient of each elementary step has been formulated according to the single-event approach. The number of single events for each elementary step was calculated from the structure of the activated complex determined by quantum chemical calculations. Activation energies for each elementary step were obtained through the Evans-Polanyi relation that accounts for the various energy levels of carbenium ions and olefin isomers. The single-event kinetics combined with the Evans-Polanyi relation provides a tremendous reduction of the number of parameters to be estimated. Thermodynamic constraints further restrict the number of independent parameters to 33.},
  author       = {Park, TY and Froment, Gilbert},
  issn         = {0888-5885},
  journal      = {INDUSTRIAL \& ENGINEERING CHEMISTRY RESEARCH},
  keyword      = {DIMETHYL ETHER,RATE PARAMETERS,LIGHT ALKENES,CONVERSION,ZEOLITE,ZSM-5,HYDROCARBONS,CATALYSTS,MECHANISM,HZSM-5},
  language     = {eng},
  number       = {20},
  pages        = {4172--4186},
  title        = {Kinetic modeling of the methanol to olefins process, 1 : model formulation},
  url          = {http://dx.doi.org/10.1021/ie0008530},
  volume       = {40},
  year         = {2001},
}

Chicago
Park, TY, and Gilbert Froment. 2001. “Kinetic Modeling of the Methanol to Olefins Process, 1 : Model Formulation.” Industrial & Engineering Chemistry Research 40 (20): 4172–4186.
APA
Park, TY, & Froment, G. (2001). Kinetic modeling of the methanol to olefins process, 1 : model formulation. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 40(20), 4172–4186.
Vancouver
1.
Park T, Froment G. Kinetic modeling of the methanol to olefins process, 1 : model formulation. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. 2001;40(20):4172–86.
MLA
Park, TY, and Gilbert Froment. “Kinetic Modeling of the Methanol to Olefins Process, 1 : Model Formulation.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 40.20 (2001): 4172–4186. Print.